REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k2t_1_A DATA FIRST_RESID 5 DATA SEQUENCE VQLSETPAAc SSNPcGPEAA GTcKETNSGY IcRcNQGYRI SLDGTGNVTc DATA SEQUENCE IVRQESG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 5 V C 0.000 176.087 176.094 -0.012 0.000 1.182 5 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 5 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 6 Q N 4.481 124.272 119.800 -0.014 0.000 2.348 6 Q HA 0.086 4.414 4.340 -0.019 0.000 0.251 6 Q C -0.807 175.187 176.000 -0.011 0.000 1.113 6 Q CA -0.198 55.596 55.803 -0.016 0.000 0.902 6 Q CB 0.061 28.788 28.738 -0.018 0.000 1.333 6 Q HN 0.254 8.516 8.270 -0.014 0.000 0.457 7 L N 6.542 127.759 121.223 -0.010 0.000 1.961 7 L HA -0.214 4.123 4.340 -0.005 0.000 0.209 7 L C 0.808 177.674 176.870 -0.007 0.000 1.075 7 L CA 1.926 56.762 54.840 -0.006 0.000 0.749 7 L CB 0.427 42.484 42.059 -0.005 0.000 0.890 7 L HN 0.566 8.789 8.230 -0.011 0.000 0.433 8 S N -5.448 110.247 115.700 -0.008 0.000 5.776 8 S HA -0.052 4.413 4.470 -0.008 0.000 0.126 8 S C 1.103 175.697 174.600 -0.009 0.000 1.108 8 S CA -0.020 58.176 58.200 -0.008 0.000 1.418 8 S CB 0.329 63.526 63.200 -0.006 0.000 2.040 8 S HN -0.497 7.807 8.310 -0.009 0.000 0.591 9 E N 2.782 122.977 120.200 -0.009 0.000 2.035 9 E HA -0.013 4.331 4.350 -0.010 0.000 0.191 9 E C -0.656 175.936 176.600 -0.013 0.000 0.966 9 E CA 0.856 57.250 56.400 -0.010 0.000 0.823 9 E CB 0.464 30.159 29.700 -0.008 0.000 0.791 9 E HN 0.167 8.522 8.360 -0.008 0.000 0.459 10 T N -2.185 112.361 114.554 -0.013 0.000 2.771 10 T HA 0.418 4.755 4.350 -0.021 0.000 0.281 10 T C -1.193 173.497 174.700 -0.018 0.000 0.982 10 T CA -2.665 59.425 62.100 -0.017 0.000 0.978 10 T CB 0.567 69.426 68.868 -0.016 0.000 0.930 10 T HN -0.116 8.118 8.240 -0.010 0.000 0.447 11 P HA -0.126 4.447 4.420 -0.018 -0.163 0.225 11 P C -1.391 175.896 177.300 -0.021 0.000 1.148 11 P CA 0.493 63.578 63.100 -0.025 0.000 0.779 11 P CB 0.147 31.825 31.700 -0.036 0.000 0.780 12 A N -3.580 119.226 122.820 -0.023 0.000 2.416 12 A HA -0.318 3.995 4.320 -0.012 0.000 0.679 12 A C 0.444 178.016 177.584 -0.020 0.000 0.152 12 A CA 0.530 52.560 52.037 -0.012 0.000 0.074 12 A CB -0.581 18.422 19.000 0.005 0.000 3.935 12 A HN -0.364 7.702 8.150 -0.027 0.068 0.542 13 A N 1.778 124.581 122.820 -0.028 0.000 1.467 13 A HA -0.548 3.737 4.320 -0.059 0.000 0.224 13 A C 0.737 178.147 177.584 -0.291 0.000 0.387 13 A CA 2.508 54.493 52.037 -0.086 0.000 1.098 13 A CB -1.369 17.687 19.000 0.093 0.000 1.464 13 A HN 0.502 8.643 8.150 -0.015 0.000 0.719 14 c N -1.976 116.514 118.600 -0.184 0.000 2.539 14 c HA -0.078 4.327 4.570 -0.274 0.000 0.271 14 c C 2.151 176.157 174.090 -0.140 0.000 1.412 14 c CA 0.574 56.792 56.329 -0.185 0.000 1.729 14 c CB -1.689 40.758 42.510 -0.105 0.000 1.739 14 c HN 0.229 8.320 8.230 -0.100 0.079 0.570 15 S N 0.646 116.275 115.700 -0.117 0.000 2.474 15 S HA -0.179 4.251 4.470 -0.066 0.000 0.235 15 S C 0.687 175.235 174.600 -0.085 0.000 0.997 15 S CA 2.087 60.239 58.200 -0.080 0.000 0.949 15 S CB -0.375 62.792 63.200 -0.055 0.000 0.766 15 S HN 0.109 8.330 8.310 -0.120 0.017 0.517 16 S N -0.108 115.519 115.700 -0.122 0.000 2.554 16 S HA 0.118 4.544 4.470 -0.073 0.000 0.226 16 S C -1.277 173.255 174.600 -0.114 0.000 0.980 16 S CA -0.171 57.966 58.200 -0.105 0.000 0.939 16 S CB 0.628 63.767 63.200 -0.103 0.000 0.832 16 S HN -0.790 7.377 8.310 -0.169 0.042 0.486 17 N N 1.023 119.644 118.700 -0.131 0.000 2.641 17 N HA -0.280 4.384 4.740 -0.126 0.000 0.267 17 N C -0.955 174.471 175.510 -0.141 0.000 1.087 17 N CA 0.586 53.563 53.050 -0.122 0.000 0.731 17 N CB -1.094 37.344 38.487 -0.082 0.000 0.886 17 N HN -0.442 7.671 8.380 -0.133 0.188 0.547 18 P HA -0.215 4.093 4.420 -0.187 0.000 0.214 18 P C -0.026 177.228 177.300 -0.077 0.000 1.163 18 P CA 2.151 65.116 63.100 -0.224 0.000 0.889 18 P CB 0.229 31.613 31.700 -0.528 0.000 0.790 19 c N -5.284 113.273 118.600 -0.072 0.000 2.559 19 c HA 0.191 4.848 4.570 -0.010 -0.093 0.300 19 c C 0.691 174.735 174.090 -0.075 0.000 1.288 19 c CA -0.865 55.438 56.329 -0.043 0.000 1.699 19 c CB -2.484 40.005 42.510 -0.036 0.000 1.819 19 c HN 0.189 8.355 8.230 -0.106 0.000 0.600 20 G N 0.814 109.569 108.800 -0.074 0.000 2.536 20 G HA2 -0.305 3.618 3.960 -0.063 0.000 0.280 20 G HA3 -0.305 3.609 3.960 -0.077 0.000 0.280 20 G C -2.917 171.928 174.900 -0.092 0.000 1.152 20 G CA 0.112 45.166 45.100 -0.077 0.000 0.970 20 G HN -0.250 7.778 8.290 -0.074 0.218 0.549 21 P HA 0.402 4.773 4.420 -0.083 0.000 0.280 21 P C -0.410 176.810 177.300 -0.134 0.000 1.272 21 P CA -1.695 61.340 63.100 -0.107 0.000 0.819 21 P CB 1.039 32.680 31.700 -0.100 0.000 1.122 22 E N 0.446 120.584 120.200 -0.103 0.000 2.106 22 E HA -0.418 3.877 4.350 -0.092 0.000 0.192 22 E C 0.950 177.473 176.600 -0.129 0.000 0.984 22 E CA 2.695 59.038 56.400 -0.096 0.000 0.806 22 E CB -0.133 29.531 29.700 -0.060 0.000 0.750 22 E HN 0.415 8.726 8.360 -0.082 0.000 0.458 23 A N -2.198 120.537 122.820 -0.143 0.000 2.019 23 A HA -0.236 4.033 4.320 -0.084 0.000 0.219 23 A C 1.035 178.360 177.584 -0.433 0.000 1.164 23 A CA 2.036 53.978 52.037 -0.159 0.000 0.644 23 A CB -0.419 18.534 19.000 -0.078 0.000 0.805 23 A HN -0.169 7.896 8.150 -0.118 0.015 0.449 24 A N -2.911 119.533 122.820 -0.626 0.000 1.835 24 A HA -0.107 2.580 4.320 -2.720 0.000 0.213 24 A C -0.813 176.438 177.584 -0.554 0.000 1.210 24 A CA 1.317 52.667 52.037 -1.145 0.000 0.605 24 A CB 1.346 19.924 19.000 -0.703 0.000 0.860 24 A HN -0.846 6.934 8.150 -0.398 0.131 0.447 25 G N -6.144 102.492 108.800 -0.274 0.000 2.732 25 G HA2 0.535 4.545 3.960 -0.094 0.000 0.296 25 G HA3 0.535 4.444 3.960 -0.085 0.000 0.296 25 G C -2.191 172.661 174.900 -0.080 0.000 1.448 25 G CA 0.322 45.348 45.100 -0.123 0.000 0.911 25 G HN -0.401 7.735 8.290 -0.258 0.000 0.528 26 T N 3.328 117.857 114.554 -0.042 0.000 2.882 26 T HA 0.385 4.710 4.350 -0.042 0.000 0.287 26 T C -0.485 174.212 174.700 -0.005 0.000 0.992 26 T CA -0.150 61.934 62.100 -0.028 0.000 1.076 26 T CB 1.456 70.314 68.868 -0.016 0.000 0.961 26 T HN 0.435 8.575 8.240 -0.028 0.084 0.490 27 c N 3.252 121.847 118.600 -0.007 0.000 2.358 27 c HA 0.907 5.735 4.570 0.056 -0.224 0.342 27 c C -0.502 173.608 174.090 0.034 0.000 1.234 27 c CA -3.353 52.990 56.329 0.022 0.000 1.969 27 c CB 1.795 44.292 42.510 -0.022 0.000 2.346 27 c HN 0.435 8.651 8.230 -0.024 0.000 0.525 28 K N 2.740 123.181 120.400 0.070 0.000 2.471 28 K HA 0.352 4.697 4.320 0.041 0.000 0.252 28 K C -0.849 175.805 176.600 0.089 0.000 0.938 28 K CA -1.574 54.748 56.287 0.058 0.000 0.796 28 K CB 3.494 36.018 32.500 0.040 0.000 1.161 28 K HN 0.573 8.885 8.250 0.102 0.000 0.425 29 E N 7.272 127.518 120.200 0.076 0.000 2.351 29 E HA 0.025 4.669 4.350 0.142 -0.209 0.266 29 E C -0.404 176.228 176.600 0.053 0.000 1.031 29 E CA 1.107 57.559 56.400 0.087 0.000 0.911 29 E CB -0.575 29.163 29.700 0.063 0.000 0.986 29 E HN 0.368 8.761 8.360 0.054 0.000 0.446 30 T N 2.062 116.643 114.554 0.044 0.000 2.762 30 T HA 0.214 4.573 4.350 0.014 0.000 0.272 30 T C 0.846 175.547 174.700 0.001 0.000 0.982 30 T CA -3.147 58.960 62.100 0.012 0.000 1.013 30 T CB 2.126 70.991 68.868 -0.005 0.000 1.309 30 T HN -0.216 8.000 8.240 0.060 0.060 0.572 31 N N 0.039 118.733 118.700 -0.010 0.000 2.104 31 N HA -0.244 4.493 4.740 -0.006 0.000 0.190 31 N C 0.781 176.276 175.510 -0.025 0.000 1.024 31 N CA 2.668 55.710 53.050 -0.013 0.000 0.853 31 N CB -0.161 38.317 38.487 -0.015 0.000 1.008 31 N HN 0.491 8.865 8.380 -0.010 0.000 0.424 32 S N -2.283 113.388 115.700 -0.048 0.000 2.562 32 S HA -0.004 4.430 4.470 -0.060 0.000 0.221 32 S C 0.132 174.671 174.600 -0.102 0.000 0.975 32 S CA 0.544 58.696 58.200 -0.080 0.000 0.918 32 S CB 0.561 63.694 63.200 -0.112 0.000 0.772 32 S HN -0.156 8.113 8.310 -0.050 0.011 0.531 33 G N 0.531 109.298 108.800 -0.056 0.000 3.038 33 G HA2 -0.169 3.824 3.960 0.055 0.000 0.197 33 G HA3 -0.169 3.782 3.960 -0.015 0.000 0.197 33 G C -2.588 172.377 174.900 0.108 0.000 1.925 33 G CA -0.035 45.073 45.100 0.013 0.000 1.405 33 G HN 0.008 8.063 8.290 -0.033 0.215 0.524 34 Y N -1.962 118.336 120.300 -0.003 0.000 2.624 34 Y HA 0.788 5.597 4.550 -0.005 -0.262 0.334 34 Y C -1.906 173.992 175.900 -0.004 0.000 1.155 34 Y CA -2.135 55.962 58.100 -0.005 0.000 1.046 34 Y CB 2.644 41.100 38.460 -0.006 0.000 1.316 34 Y HN -0.806 7.209 8.280 -0.442 0.000 0.457 35 I N -5.667 114.998 120.570 0.158 0.000 3.002 35 I HA 0.615 4.804 4.170 0.031 0.000 0.310 35 I C -2.141 174.072 176.117 0.160 0.000 1.087 35 I CA -2.168 59.189 61.300 0.096 0.000 1.017 35 I CB 4.514 42.530 38.000 0.028 0.000 1.226 35 I HN 0.643 8.852 8.210 0.187 0.113 0.443 36 c N 1.224 119.891 118.600 0.112 0.000 2.369 36 c HA 0.654 5.435 4.570 0.080 -0.164 0.322 36 c C -0.472 173.647 174.090 0.049 0.000 1.258 36 c CA -0.793 55.587 56.329 0.086 0.000 1.487 36 c CB 1.161 43.728 42.510 0.094 0.000 2.165 36 c HN 0.280 8.558 8.230 0.080 0.000 0.483 37 R N 4.649 125.168 120.500 0.033 0.000 2.272 37 R HA 0.388 4.747 4.340 0.032 0.000 0.323 37 R C -1.468 174.845 176.300 0.021 0.000 1.002 37 R CA -2.154 53.962 56.100 0.027 0.000 0.900 37 R CB 0.639 30.951 30.300 0.021 0.000 1.151 37 R HN 1.092 9.264 8.270 0.027 0.114 0.507 38 c N 6.110 124.733 118.600 0.038 0.000 2.601 38 c HA 0.169 4.885 4.570 0.006 -0.144 0.409 38 c C 0.270 174.411 174.090 0.085 0.000 1.293 38 c CA 0.033 56.396 56.329 0.057 0.000 2.101 38 c CB -0.498 42.080 42.510 0.114 0.000 2.639 38 c HN 0.698 8.955 8.230 0.045 0.000 0.592 39 N N 2.396 121.162 118.700 0.110 0.000 2.381 39 N HA 0.003 4.795 4.740 0.087 0.000 0.254 39 N C -0.761 174.869 175.510 0.201 0.000 1.264 39 N CA 0.219 53.355 53.050 0.144 0.000 0.942 39 N CB 1.342 39.914 38.487 0.142 0.000 1.190 39 N HN 0.536 8.841 8.380 0.054 0.107 0.495 40 Q N 0.210 120.087 119.800 0.128 0.000 2.257 40 Q HA -0.366 4.011 4.340 0.061 0.000 0.273 40 Q C 0.245 176.275 176.000 0.049 0.000 1.153 40 Q CA 2.123 57.971 55.803 0.076 0.000 0.922 40 Q CB -0.412 28.353 28.738 0.046 0.000 1.242 40 Q HN 0.446 8.778 8.270 0.103 0.000 0.409 41 G N 3.949 112.740 108.800 -0.015 0.000 2.260 41 G HA2 -0.240 3.666 3.960 -0.166 0.000 0.179 41 G HA3 -0.240 3.558 3.960 -0.269 0.000 0.179 41 G C -1.435 173.217 174.900 -0.415 0.000 1.002 41 G CA -0.269 44.707 45.100 -0.206 0.000 0.677 41 G HN -0.010 8.288 8.290 0.014 0.000 0.486 42 Y N -0.409 119.894 120.300 0.005 0.000 2.598 42 Y HA 0.546 5.264 4.550 0.006 -0.164 0.340 42 Y C -1.888 174.017 175.900 0.008 0.000 1.038 42 Y CA -0.652 57.452 58.100 0.007 0.000 1.100 42 Y CB 4.669 43.133 38.460 0.007 0.000 1.281 42 Y HN -0.174 8.141 8.280 0.153 0.057 0.488 43 R N -3.331 117.278 120.500 0.182 0.000 2.774 43 R HA 0.417 4.810 4.340 0.088 0.000 0.272 43 R C -1.810 174.544 176.300 0.090 0.000 1.000 43 R CA -1.846 54.313 56.100 0.100 0.000 0.906 43 R CB 3.533 33.868 30.300 0.058 0.000 1.227 43 R HN 0.948 9.254 8.270 0.237 0.106 0.468 44 I N 1.974 122.582 120.570 0.063 0.000 2.428 44 I HA 0.596 4.960 4.170 0.061 -0.158 0.289 44 I C 0.063 176.207 176.117 0.046 0.000 1.019 44 I CA -0.825 60.507 61.300 0.054 0.000 1.351 44 I CB -0.189 37.837 38.000 0.043 0.000 1.412 44 I HN 0.395 8.637 8.210 0.054 0.000 0.513 45 S N 6.189 121.917 115.700 0.047 0.000 2.546 45 S HA 0.309 4.799 4.470 0.033 0.000 0.274 45 S C -2.053 172.570 174.600 0.039 0.000 1.121 45 S CA -1.347 56.876 58.200 0.039 0.000 0.887 45 S CB 1.793 65.017 63.200 0.041 0.000 1.094 45 S HN 0.818 9.160 8.310 0.053 0.000 0.474 46 L N 4.641 125.883 121.223 0.031 0.000 2.255 46 L HA 0.515 5.151 4.340 0.040 -0.272 0.289 46 L C -0.148 176.739 176.870 0.029 0.000 1.046 46 L CA -0.898 53.961 54.840 0.031 0.000 0.816 46 L CB 0.543 42.615 42.059 0.021 0.000 1.197 46 L HN 0.475 8.721 8.230 0.026 0.000 0.427 47 D N 4.454 124.874 120.400 0.034 0.000 2.558 47 D HA 0.043 4.699 4.640 0.026 0.000 0.221 47 D C 1.018 177.333 176.300 0.024 0.000 1.143 47 D CA -0.522 53.495 54.000 0.028 0.000 1.010 47 D CB -0.657 40.160 40.800 0.029 0.000 1.068 47 D HN -0.244 8.151 8.370 0.042 0.000 0.511 48 G N 6.889 115.701 108.800 0.020 0.000 3.548 48 G HA2 -0.425 3.544 3.960 0.014 0.000 0.224 48 G HA3 -0.425 3.545 3.960 0.016 0.000 0.224 48 G C 0.593 175.503 174.900 0.016 0.000 1.351 48 G CA 1.424 46.533 45.100 0.016 0.000 0.905 48 G HN 0.129 8.380 8.290 0.020 0.051 0.561 49 T N 1.674 116.240 114.554 0.020 0.000 3.144 49 T HA 0.031 4.391 4.350 0.016 0.000 0.249 49 T C 0.945 175.658 174.700 0.022 0.000 1.089 49 T CA -0.518 61.594 62.100 0.020 0.000 0.989 49 T CB 1.010 69.892 68.868 0.023 0.000 0.992 49 T HN -0.038 8.129 8.240 0.023 0.087 0.540 50 G N 0.209 109.023 108.800 0.023 0.000 2.176 50 G HA2 -0.296 3.674 3.960 0.017 0.000 0.253 50 G HA3 -0.296 3.671 3.960 0.013 0.000 0.253 50 G C -0.820 174.099 174.900 0.032 0.000 0.979 50 G CA -0.219 44.893 45.100 0.020 0.000 0.641 50 G HN -0.061 8.166 8.290 0.023 0.077 0.530 51 N N 1.128 119.860 118.700 0.054 0.000 2.483 51 N HA -0.187 4.624 4.740 0.119 0.000 0.264 51 N C -0.401 175.173 175.510 0.106 0.000 1.197 51 N CA 0.439 53.550 53.050 0.101 0.000 0.927 51 N CB 0.428 38.979 38.487 0.106 0.000 1.065 51 N HN -0.593 7.747 8.380 0.047 0.069 0.461 52 V N 5.211 125.219 119.914 0.156 0.000 2.397 52 V HA -0.061 4.109 4.120 0.083 0.000 0.262 52 V C -0.177 176.023 176.094 0.177 0.000 1.047 52 V CA 1.219 63.605 62.300 0.143 0.000 1.003 52 V CB -0.791 31.096 31.823 0.108 0.000 1.037 52 V HN 0.181 8.492 8.190 0.201 0.000 0.480 53 T N 7.975 122.588 114.554 0.099 0.000 2.907 53 T HA 0.523 5.026 4.350 0.065 -0.113 0.290 53 T C -2.163 172.569 174.700 0.053 0.000 1.066 53 T CA -2.380 59.760 62.100 0.066 0.000 1.012 53 T CB 3.362 72.257 68.868 0.044 0.000 1.184 53 T HN 0.614 8.901 8.240 0.078 0.000 0.522 54 c N 4.923 123.542 118.600 0.032 0.000 2.379 54 c HA 0.861 5.626 4.570 0.062 -0.157 0.323 54 c C -1.459 172.671 174.090 0.066 0.000 1.262 54 c CA -2.260 54.093 56.329 0.040 0.000 1.581 54 c CB 0.503 43.006 42.510 -0.011 0.000 2.221 54 c HN 0.333 8.571 8.230 0.013 0.000 0.497 55 I N 3.028 123.674 120.570 0.127 0.000 3.108 55 I HA 0.491 4.755 4.170 0.156 0.000 0.312 55 I C -2.475 173.806 176.117 0.274 0.000 1.095 55 I CA -2.133 59.264 61.300 0.162 0.000 1.000 55 I CB 3.188 41.243 38.000 0.092 0.000 1.229 55 I HN 0.907 9.193 8.210 0.127 0.000 0.454 56 V N 0.632 120.678 119.914 0.221 0.000 2.637 56 V HA -0.041 4.040 4.120 -0.065 0.000 0.296 56 V C 0.225 176.292 176.094 -0.045 0.000 1.046 56 V CA 0.519 62.838 62.300 0.031 0.000 1.066 56 V CB 1.458 33.256 31.823 -0.041 0.000 0.968 56 V HN 0.170 8.462 8.190 0.171 0.000 0.483 57 R N 9.259 129.676 120.500 -0.139 0.000 2.119 57 R HA -0.192 4.129 4.340 -0.031 0.000 0.222 57 R C 0.217 176.466 176.300 -0.085 0.000 1.088 57 R CA 2.574 58.625 56.100 -0.082 0.000 0.984 57 R CB 0.588 30.837 30.300 -0.085 0.000 0.884 57 R HN 0.779 8.766 8.270 -0.300 0.102 0.447 58 Q N -5.389 114.332 119.800 -0.132 0.000 1.640 58 Q HA -0.026 4.273 4.340 -0.069 0.000 0.145 58 Q C -0.918 175.009 176.000 -0.122 0.000 0.551 58 Q CA 1.551 57.296 55.803 -0.096 0.000 0.876 58 Q CB 0.811 29.507 28.738 -0.071 0.000 0.958 58 Q HN -0.479 7.664 8.270 -0.212 0.000 0.214 59 E N -1.349 118.763 120.200 -0.147 0.000 3.863 59 E HA 0.197 4.456 4.350 -0.152 0.000 0.197 59 E C -0.383 176.096 176.600 -0.202 0.000 1.299 59 E CA 0.357 56.668 56.400 -0.148 0.000 1.522 59 E CB 2.218 31.869 29.700 -0.083 0.000 1.732 59 E HN -0.266 8.011 8.360 -0.138 0.000 0.560 60 S N 0.104 115.719 115.700 -0.141 0.000 2.740 60 S HA 0.236 4.598 4.470 -0.180 0.000 0.244 60 S C -0.533 174.011 174.600 -0.094 0.000 1.101 60 S CA -0.702 57.423 58.200 -0.124 0.000 1.123 60 S CB -0.364 62.798 63.200 -0.063 0.000 1.012 60 S HN 0.051 8.299 8.310 -0.103 0.000 0.491 61 G N 0.000 108.732 108.800 -0.113 0.000 5.446 61 G HA2 0.000 nan 3.960 nan 0.000 0.244 61 G HA3 0.000 3.930 3.960 -0.050 0.000 0.244 61 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 61 G HN 0.000 8.138 8.290 -0.159 0.057 0.925